Numerical calculation of elastic properties of FCC crystals using molecular dynamics simulation

The elastic constants and the bulk modulus of six FCC monoatomic metals were calculated using molecular dynamics simulation as functions of temperature. In addition, the coefficients of linear thermal expansion were also calculated for all six metals. A fully functional 3D molecular dynamics code capable of simulating single crystals composed of one type of atom was written for this study. Eight different embedded-atom method (EAM) interatomic potential models were used to simulate the properties of the six metals. The elastic constants were calculated using fluctuation formulas which are functions of both potential energy, as well as the momentum of the particles in the system. It was found that the temperature dependence of elastic constants is not well exhibited by all EAM potentials. However, the eight EAM potentials presented in this study show results comparable to the values and trends of experimental data